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MassBank Record: KO002301

2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002301
RECORD_TITLE: 2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A131

CH$NAME: 2-Amino-3-phosphonopropionate
CH$NAME: Phosphonoalanine
CH$NAME: 2-Amino-3-phosphonopropanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H8NO5P
CH$EXACT_MASS: 169.01401
CH$SMILES: NC(C(O)=O)CP(O)(O)=O
CH$IUPAC: InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
CH$LINK: KEGG C05672
CH$LINK: PUBCHEM SID:7979
CH$LINK: INCHIKEY LBTABPSJONFLPO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40863590

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053i-6900000000-59ba18558489e038f56c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.000 44554.5 12
  44.200 103960.5 27
  55.300 59406.0 15
  58.900 34653.5 9
  65.000 74257.5 19
  66.800 222772.5 58
  68.800 74257.5 19
  73.800 39604.0 10
  77.800 24752.5 6
  79.200 920793.0 239
  80.100 2103962.5 546
  81.300 316832.0 82
  88.200 69307.0 18
  91.000 193069.5 50
  93.100 896040.5 232
  97.000 123762.5 32
  97.900 683169.0 177
  106.000 2821785.0 732
  107.300 930694.0 241
  109.500 54455.5 14
  110.300 44554.5 12
  124.100 529703.5 137
  135.200 3851489.0 999
//

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